19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

C30H31N2+ — CID 170684985

About 19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 170684985) has the molecular formula C30H31N2+ and a molecular weight of 419.59 g/mol. Its IUPAC name is 19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 170684985
• Molecular Formula: C30H31N2+
• Molecular Weight: 419.59 g/mol
• Exact Mass: 419.25
• IUPAC Name: 19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: Cc1ccc2c3ccc(C)c4c3n(c3cc(CC(C)(C)C)cc5cc[n+](C)c4c53)c2c1C
• InChI: InChI=1S/C30H31N2/c1-17-8-10-22-23-11-9-18(2)25-28(23)32(27(22)19(17)3)24-15-20(16-30(4,5)6)14-21-12-13-31(7)29(25)26(21)24/h8-15H,16H2,1-7H3/q+1
• InChIKey: RPVVWUUGOAVXIK-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.59
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 170684985) is 19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is Cc1ccc2c3ccc(C)c4c3n(c3cc(CC(C)(C)C)cc5cc[n+](C)c4c53)c2c1C.

What is the InChIKey of 19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is RPVVWUUGOAVXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N2/c1-17-8-10-22-23-11-9-18(2)25-28(23)32(27(22)19(17)3)24-15-20(16-30(4,5)6)14-21-12-13-31(7)29(25)26(21)24/h8-15H,16H2,1-7H3/q+1.

What are the key properties of 19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 419.59 g/mol, XLogP of 7.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 170684985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).